5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one

C10H4Cl3N3O4 — CID 107501326

IUPAC5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C10H4Cl3N3O4/c11-4-1-6(16(18)19)7(2-5(4)12)20-10-8(13)9(17)14-3-15-10/h1-3H,(H,14,15,17)
InChIKeyBFEMWCXHWJPWRS-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.43
Rot. Bonds3

About 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one

5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 107501326) has the molecular formula C10H4Cl3N3O4 and a molecular weight of 336.52 g/mol. Its IUPAC name is 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID107501326
Molecular FormulaC10H4Cl3N3O4
Molecular Weight336.52 g/mol
Exact Mass334.93
IUPAC Name5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C10H4Cl3N3O4/c11-4-1-6(16(18)19)7(2-5(4)12)20-10-8(13)9(17)14-3-15-10/h1-3H,(H,14,15,17)
InChIKeyBFEMWCXHWJPWRS-UHFFFAOYSA-N
XLogP3.43
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676324
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 103483958
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676323
6-(4,5-dichloro-2-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107501817
2,4-dichloro-6-(4,5-dichloro-2-nitrophenoxy)-1,3,5-triazine
CID 107499610

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one (CID 107501326) is 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is BFEMWCXHWJPWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3N3O4/c11-4-1-6(16(18)19)7(2-5(4)12)20-10-8(13)9(17)14-3-15-10/h1-3H,(H,14,15,17).
What are the key properties of 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one?
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 336.52 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 107501326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).